N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C26H35FN4O5S — CID 123464193

About N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123464193) has the molecular formula C26H35FN4O5S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 123464193
• Molecular Formula: C26H35FN4O5S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)N1CCCC1
• InChI: InChI=1S/C26H35FN4O5S/c1-17(2)24-22(12-11-20(32)15-21(33)16-23(34)31-13-5-6-14-31)25(18-7-9-19(27)10-8-18)29-26(28-24)30(3)37(4,35)36/h7-12,17,20-21,32-33H,5-6,13-16H2,1-4H3/t20-,21-/m1/s1
• InChIKey: FCNKUQRIRBROJU-NHCUHLMSSA-N
• XLogP: 2.94
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123464193) is N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@@H](O)C[C@@H](O)CC(=O)N1CCCC1.

What is the InChIKey of N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is FCNKUQRIRBROJU-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H35FN4O5S/c1-17(2)24-22(12-11-20(32)15-21(33)16-23(34)31-13-5-6-14-31)25(18-7-9-19(27)10-8-18)29-26(28-24)30(3)37(4,35)36/h7-12,17,20-21,32-33H,5-6,13-16H2,1-4H3/t20-,21-/m1/s1.

What are the key properties of N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 534.65 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S,5R)-3,5-dihydroxy-7-oxo-7-pyrrolidin-1-ylhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).